Compound Detail
CHEMBL513568
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Basic Information
| ChEMBL ID | CHEMBL513568 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CHKGICCHQYDKNR-UHFFFAOYSA-N |
3
Targets
5
Activities
3
Assay Types
8
PK Parameters
14
Publications
0
Known Names
Molecular Properties
433.6
MW (Da)
4.22
ALogP
6
HBA
3
HBD
83.3
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.1
EC50 1 meas. best 5.0
Ki 1 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 6.1 | 6.1 | 790.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | EC50 | 5.0 | 5.0 | 10000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 0.28 | uM.hr.Kg/mg | Rattus norvegicus |
| AUC | 8.7 | uM.hr.Kg/mg | Canis lupus familiaris |
| CL | 31.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 5.9 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 23.0 | % | Rattus norvegicus |
| F | 100.0 | % | Canis lupus familiaris |
| T1/2 | 6.2 | hr | Rattus norvegicus |
| T1/2 | 6.7 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of human HDAC1 expressed in mammalian cells | 18951790 |
| Histone deacetylase 2 | IC50 | = | 44.0 | nM | 7.36 | Inhibition of human HDAC2 expressed in mammalian cells | 18951790 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 790.0 | nM | 6.1 | Displacement of [35S]MK499 from human ERG expressed in HEK293 cells | 18951790 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | EC50 | = | 10000.0 | nM | 5.0 | Activity at human ERG expressed in CHO cells by patch-clamp assay | 18951790 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18951790 | 10.1016/j.bmcl.2008.10.052 | Mus musculus | 12 |
| 18951790 | 10.1016/j.bmcl.2008.10.052 | Canis familiaris | 9 |
| 18951790 | 10.1016/j.bmcl.2008.10.052 | HCT-116 | 7 |
| 18951790 | 10.1016/j.bmcl.2008.10.052 | Rattus norvegicus | 5 |
| 18951790 | 10.1016/j.bmcl.2008.10.052 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 18951790 | 10.1016/j.bmcl.2008.10.052 | No relevant target | 2 |
| 18951790 | 10.1016/j.bmcl.2008.10.052 | Histone deacetylase 2 | 1 |
| 18951790 | 10.1016/j.bmcl.2008.10.052 | Histone deacetylase 3 | 1 |
| 18951790 | 10.1016/j.bmcl.2008.10.052 | Histone deacetylase 4 | 1 |
| 18951790 | 10.1016/j.bmcl.2008.10.052 | Histone deacetylase 5 | 1 |
| 18951790 | 10.1016/j.bmcl.2008.10.052 | Histone deacetylase 6 | 1 |
| 18951790 | 10.1016/j.bmcl.2008.10.052 | Histone deacetylase 7 | 1 |
| 18951790 | 10.1016/j.bmcl.2008.10.052 | Histone deacetylase 11 | 1 |
| 18951790 | 10.1016/j.bmcl.2008.10.052 | Histone deacetylase 1 | 1 |
Data from ChEMBL 36 via Core Engine